114. Nwchem 6.0 with openmpi support on debian testing

I still haven't managed to compile a working versin of Nwchem 6.1 on Debian 64 bit regardless of whether I'm using mpich or openmpi....

Read More

113. Using ECCE to run nwchem jobs

EDIT: This post is getting messier as I'm hammering things out...but I've gotten everything to work in the end, so please persist. ...

Read More

111. Ecce (nwchem) on Debian, and ROCKS/Centos

If you're using nwchem chances are that you've considered using ECCE to parse the output: http://ecce.emsl.pnl.gov/ First of all you...

Read More

105. Nwchem 6.1 with openmpi on ROCKS 5.4.3/CentOS 5.6

EDIT 18 May 2012:  Compiling nwchem 6.1 with internal libs on debian:  http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-inte...

Read More

104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS

This guide was heavily modified on 13/03/2012 to remove the need for sudo/root privileges. Not all flavours of linux are equal. I've alw...

Read More

103. Building nwchem 6.0 on Rocks 5.4.3/CentOS

I've always been a Debian man, but for various reasons I need to be able to compile various scientific packages on a HPC running  ROCKS ...

Read More

74. Building nwchem 6.1 on debian testing 32 bit only

EDIT 18 May 2012:  It's now been solved on 64 bit as well Compiling nwchem 6.1 with internal libs on debian:  http://verahill.blogspot.c...

Read More

56. Gromacs -- setting up and running energy minimisation of methanol in water. Using itp files

* First browse through this tutorial. * I'm not an expert at GROMACS -- I'm writing this up as I am learning myself. Use what I sho...

Read More

54. Compiling GROMACS with GPU support using OpenMM (OpenMM 4.0 source or 3.1.1 Linux 64 binaries) on debian testing

To compile gromacs without GPU support (and that's probably what you should do) look here: http://verahill.blogspot.com.au/2012/05/groma...

Read More